Search found 7 matches

by michaljz
28 Jun 2017, 11:27
Forum: Running Dalton
Topic: odd error 2016.2
Replies: 0
Views: 8549

odd error 2016.2

hello, I have installed and I am beginning to use DALTON2016.2 on a new computer. There is a problem with a relatively small job, please find attached the *dal, *.mol files and the output. It is a small basis set DFT calculation of spin-spin coupling constants in a medium size molecule, and the prob...
by michaljz
17 Nov 2014, 14:20
Forum: Running Dalton
Topic: CC C6 (vdW) coefficients
Replies: 9
Views: 9645

Re: CC C6 (vdW) coefficients

hello, as I understand, the recent versions of Dalton work more or less automatically with the proper input data, providing C6 and/or, as a byproduct, the needed imaginary frequency polarisabilities, but some comments on the old techniques that apparently have been forgotten may be useful: if you wa...
by michaljz
30 Aug 2014, 17:27
Forum: Running Dalton
Topic: electric quadrupole-quadrupole polarizability too small
Replies: 14
Views: 12899

Re: electric quadrupole-quadrupole polarizability too small

hello, other than zz,zz tensor components may be easier to reproduce - presumably no one ever puts the origin off the molecular axis? and I believe the factor in the expansion (which may enter or not enter the definition) is 6 regards, Michal =========================================================...
by michaljz
06 Jun 2014, 09:12
Forum: Bug reports
Topic: Spin-Rotation constants
Replies: 4
Views: 11002

Re: Spin-Rotation constants

hello, I repeated the previously described H2O calculation now allowing the program to detect symmetry, and the results appear to be all wrong. Using another program I verified that correct results are obtained for a) all the components without symmetry when London orbitals are used b) diagonal comp...
by michaljz
04 Jun 2014, 12:05
Forum: Bug reports
Topic: Spin-Rotation constants
Replies: 4
Views: 11002

Re: Spin-Rotation constants

hello, it appears that the reported bug is related to a sign problem in the Diamagnetic contribution. In a test H2O London-NoLondon HF calculation I get for the first H atom: NoLondon Diamagnetic contribution ------------------------ A -189.736232 139.393758 0.000000 B 274.103959 -201.376302 0.00000...
by michaljz
19 Nov 2013, 09:55
Forum: Bug reports
Topic: relativistic corrections to the shielding
Replies: 2
Views: 7766

relativistic corrections to the shielding

It appears that there is a bug in relativistic corrections to the shielding. The final printouts are Paramagnetic Corrections ------------------------ Second Order Singlets. Total Value : 2.95230 [ppm] Second Order Triplets. Total Value : 37.83090[ppm] Total Paramagnetic Corrections : 40.78320 [ppm]...
by michaljz
15 Nov 2013, 11:57
Forum: Installing Dalton
Topic: LSDalton not installing
Replies: 2
Views: 5657

LSDalton not installing

hi, I tried to install on two computers using the default/standard setup and cmake. On one of them I got both Dalton and LSDalton successfully installed, on the other Dalton is OK but compiling LSDalton I get (end of the output produced): [ 71%] Building Fortran object CMakeFiles/lsutillib_common.di...